Molecular Details
DICL_CP_0320413
- N-(2-chloropyrimidin-5-yl)-3,4-difluorobenzamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0320413
PubChem CID
Molecular Formula
C11H6ClF2N3O Molecular Weight
269.638 g/mol
Synonyms/Alias
[582323-16-8; ICA 069673; ICA-069673; N-(2-Chloro-5-pyrimidinyl)-3;4-difluorobenzamide; ICA069673; N-(2-chloropyrimidin-5-yl)-3;4-difluorobenzamide; NCO5DC74G8; CHEMBL2047521; N-(2-chloropyrimidin-5-y...
InChI Key
IIBSHMFXVWTQSJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H6ClF2N3O/c12-11-15-4-7(5-16-11)17-10(18)6-1-2-8(13)9(14)3-6/h1-5H,(H,17,18)
IUPAC Name
N-(2-chloropyrimidin-5-yl)-3,4-difluorobenzamide
CAS Number
582323-16-8
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
18 19 0 0 0 0 0 0 0 0999 V2000
-2.1303 -1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5980 -1.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5999 -0...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated inwardly rectifying potassium channel KCNH2
Uniprot Accession Number
Function
Inhibitor
Species
Rattus norvegicus (Rat)
IC50
IC50: >30000 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Not mention
Test Method
Efflux Assay ([86] Rubidium Ion)
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
18
Rotatable Bonds
2
logP
2.6605
Complexity
61.3532
TPSA (Ų)
54.88
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
2